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Molecule
4-Iodoacetophenone
CAS: 13329-40-3 · C8H7IO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13329-40-3
- Molecular Formula
- C8H7IO
- Molecular Mass
- 246.05 g/mol
Identifiers
CAS Registry Number
13329-40-3
SMILES
CC(=O)c1ccc(I)cc1
InChI Key
JZJWCDQGIPQBAO-UHFFFAOYSA-N
InChI
InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3
Names and Synonyms
- 4-Iodoacetophenone Synonym
- Ethanone, 1-(4-iodophenyl)- Synonym
- Acetophenone, 4′-iodo- Synonym
- Acetophenone, p-iodo- Synonym
- 1-(4-Iodophenyl)ethanone Synonym
- 4-Iodoacetophenone Synonym
- 4′-Iodoacetophenone Synonym
- p-Iodoacetophenone Synonym
- p-Acetylphenyl iodide Synonym
- 1-(4-Iodophenyl)-1-ethanone Synonym
- 4-Acetylphenyl iodide Synonym
- 4-Iodophenyl methyl ketone Synonym
- p-Iodophenyl methyl ketone Synonym
- 1-Acetyl-4-iodobenzene Synonym
- NSC 97396 Synonym
- 4-Acetyl-1-iodobenzene Synonym
- 1-Iodo-4-acetylbenzene Synonym
- Methyl 4-iodophenyl ketone Synonym
- 4-Acetyliodobenzene Synonym
- Methyl p-iodophenyl ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.05 g/mol | CAS Common Chemistry |
| 246.04699999999997 g/mol | RDKit | |
| 246.047 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(I)C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H7IO/c1-6(10)7-2-4-8(9)5-3-7/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JZJWCDQGIPQBAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 86 °C | CAS Common Chemistry |
| Name | 4-Iodoacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.493800000000001 | RDKit |
| 2.4938 | RDKit | |
| 2.39 | chempirical lib | |
| Molar Refractivity | 49.16350000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 245.954162844 g/mol | RDKit |
| Boiling Point | 142-144 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 246.05 g/mol. Edit any field — others recompute live.
